CID 1825716

Zln024

Structural Information

Molecular Formula

C₁₃H₁₃BrN₂OS

SMILES

CC1=CC(=C(C=C1)OCCSC2=NC=CC=N2)Br

InChI

InChI=1S/C13H13BrN2OS/c1-10-3-4-12(11(14)9-10)17-7-8-18-13-15-5-2-6-16-13/h2-6,9H,7-8H2,1H3

InChIKey

KWJRSHZSULRJHE-UHFFFAOYSA-N

Compound name

2-[2-(2-bromo-4-methylphenoxy)ethylsulfanyl]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 42
Patents: 323.9932 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.00048	153.0
[M+Na]+	346.98242	165.6
[M-H]-	322.98592	160.1
[M+NH4]+	342.02702	169.6
[M+K]+	362.95636	152.9
[M+H-H2O]+	306.99046	151.8
[M+HCOO]-	368.99140	168.6
[M+CH3COO]-	383.00705	201.4
[M+Na-2H]-	344.96787	159.3
[M]+	323.99265	175.8
[M]-	323.99375	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe